20280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 24 24 24 20 20 22 6 8 9 10 11 22 55 7 25 26 11 27 28 20 29 30 34 35 36 31 32 33 37 38 13 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 21 51 52 22 53 54 23 56 57 24 58 59 60 61 62 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 18.4545 17.5885 11.5263 15.8564 12.3923 14.9904 14.1244 16.7224 15.3564 16.3564 13.2583 7.1962 8.0622 6.3301 8.9282 5.4641 9.7942 4.5981 10.6603 17.5885 3.732 11.5263 2.866 2 14.5919 15.3889 14.5229 13.7258 17.121 16.3239 15.8195 16.6664 16.8933 15.8933 15.0464 14.8195 12.8598 13.6569 7.5947 6.7976 7.6636 8.4607 5.9316 6.7287 9.3267 8.5297 5.8626 5.0656 9.3957 10.1928 4.1996 4.9966 11.0588 10.2617 12.3923 4.1306 3.3335 2.4675 3.2646 2.31 1.4631 1.69 0.817 -0.683 -1.183 0.317 0.317 -0.183 0.317 0.817 1.183 -0.549 -0.183 0.317 -0.183 -0.183 0.317 0.317 -0.183 -0.183 0.317 0.317 0.317 -0.183 -0.183 0.317 -0.658 -0.658 0.7919 0.7919 1.2919 1.2919 -0.859 -1.086 -0.239 1.493 1.72 0.873 -0.658 -0.658 0.7919 0.7919 -0.658 -0.658 -0.658 -0.658 0.7919 0.7919 0.7919 0.7919 -0.658 -0.658 -0.658 -0.658 0.7919 0.7919 0.937 0.7919 0.7919 -0.658 -0.658 0.8539 0.627 -0.2199 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B3000000000000000000000000000000000000000000000000000000000000000001E00100000000800C18004020803C0000008000190180000000000000000008188000002001200C0200400000016009000011888808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[3-(dodecanoylamino)propyl-dimethyl-ammonio]acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[dimethyl-[3-(1-oxododecylamino)propyl]ammonio]acetate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MRUAUOIMASANKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 342.288243 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H38N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 342.51662 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 69.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 342.288243 24 0 0 0 0 0 0 0 1 2